Canonical Smiles : COC1=C(C=C2CCN3CC=C4C3(C2=C1)CC(C=C4)O)O
Inchi Key : OOQFZQDSQKMUFW-GUYCJALGSA-N
IUPAC : (2R,13bS)-12-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,11-diol
Pubchem ID : 442218
Smiles : COc1cc2c(cc1O)CCN1CC=C3C=CC(O)CC321
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 285.14
Volume : 292.548
Density : 0.975
nHA : 4
nHD : 2
nRot : 1
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 2
TPSA : 52.93
logS : -1.757
logP: 1.113
logD7.4 : 1.495
ABSORPTION
Caco-2 Permeability : -4.823
MDCK Permeability : 0.0000218819
Pgp-inhibitor : 0.036
Pgp-substrate : 0.932
HIA : 0.525
F20% : 0.138
F30% : 0.06
DISTRIBUTION
PPB : 0.580293
VD : 3.536
BBB Penetration : 0.993
Fu : 0.260091
METABOLISM
CYP 1A2 inhibitor : 0.038
CYP 1A2 substrate : 0.496
CYP 2C19 inhibitor : 0.091
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.274
CYP 2C9 substrate : 0.865
CYP 2D6 inhibitor : 0.099
CYP 2D6 substrate : 0.667
CYP 3A4 inhibitor : 0.387
CYP 3A4 substrate : 0.93
|
|
MEDICINAL CHEMISTRY
QED : 0.825
SAscore : 4.505
Fsp : 0.412
MCE-18 : 99
NPscore : 2.842
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.227
H-HT : 0.592
DILI : 0.039
AMES Toxicity : 0.061
Rat Oral Acute Toxicity : 0.11
FDAMDD : 0.948
Skin Sensitization : 0.815
Carcinogencity : 0.781
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.881
Bioconcentration Factor : 0.34
IGC50 : 2.553
LC50FM : 2.785
LC50DM : 3.451
NR-AR : 0.023
NR-AR-LBD: 0.03
NR-AhR : 0.93
NR-Aromatase : 0.074
NR-ER : 0.087
NR-ER-LBD : 0.031
NR-PPAR-gamma : 0.005
SR-ARE : 0.392
SR-ATAD5 : 0.015
SR-HSE : 0.396
SR-MMP : 0.346
SR-p53 : 0.575
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.747
t1/2 : 0.815
|